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MRChemSoft
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mrchem
MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Surface forces
#488
moritzgubler
opened
1 month ago
7
Failing response SCF test
#487
stigrj
opened
1 month ago
6
Option to disable rotation in initial guess
#486
msnik1999
closed
1 month ago
2
PBC
#485
sanshar
opened
2 months ago
2
Fix failing macos ci pipeline
#484
stigrj
closed
2 months ago
0
bug fix dft energy printouts
#483
gitpeterwind
closed
2 months ago
3
Missing } in input file not detected
#482
lratcliff
opened
2 months ago
0
Core hole calculations with MOM / IMOM
#481
msnik1999
opened
2 months ago
1
Remove dead link to old slack channel
#480
Gabrielgerez
closed
2 months ago
3
Only validate cavity when doing PCM
#479
robertodr
closed
5 months ago
1
Prepare MRChem-v1.1.4
#478
stigrj
closed
6 months ago
0
Bugfix: magnetic properties
#477
stigrj
closed
6 months ago
0
Lack of radii in Mantina set should raise a warning, not an error
#476
Gabrielgerez
closed
5 months ago
2
Node based DFT
#475
gitpeterwind
closed
4 months ago
1
Numerical problems with relativistic zora calculations
#474
moritzgubler
opened
8 months ago
7
Convert default radii to bohr when input units are not angstrom
#473
robertodr
closed
8 months ago
1
Libxc interface?
#472
susilehtola
opened
8 months ago
1
Linear response with solvent
#471
robertodr
closed
7 months ago
2
Linear response with solvent
#470
robertodr
closed
8 months ago
1
Render programmers' manual in docs
#469
robertodr
opened
8 months ago
2
Update betzy_example.job
#468
gitpeterwind
closed
9 months ago
1
Molecules in high pressure environments
#467
hugoastrom
opened
9 months ago
1
Fix incoming build error in rtd
#466
Gabrielgerez
closed
9 months ago
2
Refactor the Permittivity function
#465
Gabrielgerez
closed
8 months ago
4
add readthedocs.yml, same as for MRCPP
#464
Gabrielgerez
closed
9 months ago
1
Radii fix
#463
Gabrielgerez
closed
9 months ago
10
Running solvent in MPI doesn't change the update, and cant converge
#462
Gabrielgerez
opened
10 months ago
2
bug in disjoin and adjoin when spin is not paired
#461
gitpeterwind
closed
10 months ago
1
Inconsistent results MPI
#460
moritzgubler
closed
10 months ago
10
Remove :math: rendering in validator docstring, fixes #457
#459
stigrj
closed
11 months ago
1
cavity function used directly instead of projected first
#458
gitpeterwind
closed
8 months ago
13
HF_molecular_gradient_LDA test fails in Fedora rawhide
#457
susilehtola
closed
11 months ago
6
Linear response with solvent
#456
robertodr
closed
8 months ago
1
Core hole calculations
#455
lratcliff
opened
1 year ago
0
Fix mpi error on SAD_GTO guess, closes #452
#454
stigrj
closed
1 year ago
1
Finite nucleus, take 2
#453
stigrj
closed
1 year ago
2
SAD_GTO guess with MPI
#452
stigrj
closed
1 year ago
0
Feature/relax
#451
moritzgubler
closed
5 months ago
34
Add poisson-boltzmann to the SCRF
#450
Gabrielgerez
closed
5 months ago
1
Volumetric cube data from HDF5 binary file
#449
robertodr
opened
1 year ago
0
mrchem 1.1.x do not install libraries any more
#448
susilehtola
opened
1 year ago
2
Tests fail in mrchem-1.1.2 in Fedora rawhide
#447
susilehtola
closed
1 year ago
5
Preparing v1.1.2
#446
stigrj
closed
1 year ago
0
update licence header year
#445
Gabrielgerez
closed
1 year ago
1
Tests fail in mrchem-1.1.1 in Fedora 36.
#444
susilehtola
closed
1 year ago
6
Response initial guess by random dipole perturbation
#443
robertodr
closed
5 months ago
7
One more update to QCEngine documentation
#442
robertodr
closed
1 year ago
1
Add documetation on use with QCEngine
#441
robertodr
closed
1 year ago
3
Vecmult
#440
gitpeterwind
closed
1 year ago
2
Nuclear potential
#439
Christian48596
closed
1 year ago
3
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